REMARK Name = BDB028955 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.308 -2.038 0.170 0.00 0.00 -0.322 N ATOM 2 C LIG 1 -2.450 -2.792 0.207 0.00 0.00 +0.149 A ATOM 3 C LIG 1 -3.499 -1.994 -0.196 0.00 0.00 +0.091 A ATOM 4 C LIG 1 -4.824 -2.572 -0.237 0.00 0.00 +0.263 A ATOM 5 N LIG 1 -4.856 -3.901 0.201 0.00 0.00 -0.302 N ATOM 6 C LIG 1 -3.703 -4.579 0.573 0.00 0.00 +0.204 A ATOM 7 C LIG 1 -6.136 -4.574 0.216 0.00 0.00 +0.153 C ATOM 8 O LIG 1 -5.811 -1.959 -0.635 0.00 0.00 -0.267 OA ATOM 9 C LIG 1 -2.978 -0.711 -0.511 0.00 0.00 +0.017 A ATOM 10 N LIG 1 -2.500 -4.090 0.586 0.00 0.00 -0.219 NA ATOM 11 C LIG 1 -1.613 -0.774 -0.288 0.00 0.00 +0.097 A ENDROOT BRANCH 9 12 ATOM 12 C LIG 1 -3.653 0.492 -0.959 0.00 0.00 +0.023 A ATOM 13 C LIG 1 -3.280 1.134 -2.140 0.00 0.00 +0.170 A ATOM 14 F LIG 1 -2.280 0.657 -2.899 0.00 0.00 -0.202 F ATOM 15 C LIG 1 -3.950 2.279 -2.551 0.00 0.00 +0.201 A ATOM 16 F LIG 1 -3.594 2.898 -3.688 0.00 0.00 -0.199 F ATOM 17 C LIG 1 -4.997 2.813 -1.798 0.00 0.00 +0.167 A ATOM 18 C LIG 1 -5.385 2.192 -0.605 0.00 0.00 +0.081 A ATOM 19 C LIG 1 -4.704 1.028 -0.197 0.00 0.00 +0.028 A BRANCH 18 20 ATOM 20 C LIG 1 -6.477 2.686 0.285 0.00 0.00 +0.245 C ATOM 21 O LIG 1 -6.705 2.169 1.372 0.00 0.00 -0.270 OA ATOM 22 N LIG 1 -7.217 3.747 -0.144 0.00 0.00 -0.325 N ATOM 23 H LIG 1 -7.936 4.114 0.462 0.00 0.00 +0.145 HD ATOM 24 H LIG 1 -7.002 4.221 -1.015 0.00 0.00 +0.145 HD ENDBRANCH 18 20 BRANCH 17 25 ATOM 25 O LIG 1 -5.612 3.951 -2.261 0.00 0.00 -0.503 OA ATOM 26 H LIG 1 -5.177 4.192 -3.104 0.00 0.00 +0.292 HD ENDBRANCH 17 25 ENDBRANCH 9 12 BRANCH 1 27 ATOM 27 C LIG 1 0.034 -2.500 0.503 0.00 0.00 +0.219 C BRANCH 27 30 ATOM 28 N LIG 1 1.680 -1.299 1.972 0.00 0.00 -0.283 N ATOM 29 H LIG 1 1.678 -0.713 2.801 0.00 0.00 +0.155 HD ATOM 30 C LIG 1 0.485 -1.960 1.847 0.00 0.00 +0.237 C ATOM 31 O LIG 1 -0.233 -2.006 2.851 0.00 0.00 -0.274 OA BRANCH 28 37 ATOM 32 C LIG 1 4.463 0.341 0.206 0.00 0.00 +0.123 A ATOM 33 N LIG 1 4.950 -0.635 -0.584 0.00 0.00 -0.239 NA ATOM 34 C LIG 1 4.401 -1.870 -0.493 0.00 0.00 +0.134 A ATOM 35 C LIG 1 3.333 -2.194 0.330 0.00 0.00 +0.080 A ATOM 36 CL LIG 1 2.907 -3.856 0.478 0.00 0.00 -0.080 Cl ATOM 37 C LIG 1 2.773 -1.169 1.092 0.00 0.00 +0.057 A ATOM 38 C LIG 1 3.382 0.092 1.055 0.00 0.00 +0.068 A BRANCH 32 41 ATOM 39 C LIG 1 5.824 3.394 -1.361 0.00 0.00 +0.030 C ATOM 40 C LIG 1 5.870 1.895 -1.037 0.00 0.00 +0.097 C ATOM 41 N LIG 1 5.014 1.632 0.155 0.00 0.00 -0.308 N ATOM 42 C LIG 1 5.652 2.050 1.428 0.00 0.00 +0.135 C ATOM 43 C LIG 1 7.096 1.534 1.531 0.00 0.00 +0.179 C ATOM 44 O LIG 1 7.881 1.958 0.408 0.00 0.00 -0.376 OA ATOM 45 C LIG 1 7.325 1.427 -0.808 0.00 0.00 +0.182 C ENDBRANCH 32 41 ENDBRANCH 28 37 ENDBRANCH 27 30 ENDBRANCH 1 27 TORSDOF 7